56642864 -OEChem-03282412503D 44 47 0 0 0 0 0 0 0999 V2000 0.3264 -0.2389 1.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.7394 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 -1.3901 -1.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -0.1873 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -1.4695 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.8352 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -0.1894 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -0.7353 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.7091 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -0.8962 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -0.2700 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 0.2847 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 0.3517 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 0.4461 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 0.9203 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -2.6371 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 1.0007 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 0.7305 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -1.1266 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 0.1848 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 1.1143 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 1.5223 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 1.8976 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 2.2914 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 2.6796 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 -1.8650 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -2.5993 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -0.7561 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 0.5534 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -2.0533 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -2.9448 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -3.5428 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 1.4922 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -2.0130 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 1.1814 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.3716 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -0.3412 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 0.8472 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 1.9803 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 2.3089 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3331 0.7569 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 2.2026 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 2.9178 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 3.6004 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 56642864 > 0.6 > 1 11 7 14 22 16 12 13 21 8 24 5 10 15 23 6 9 4 2 3 18 20 19 17 > 35 1 -0.57 10 -0.01 11 -0.15 12 -0.14 13 0.03 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 0.18 19 0.38 2 -0.16 20 0.14 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.52 33 0.15 34 0.06 38 0.15 4 -0.63 42 0.15 43 0.15 44 0.15 5 0.01 6 -0.04 7 0.12 8 0.62 9 -0.15 > 2 > 7 1 1 acceptor 1 3 donor 1 4 acceptor 5 2 3 5 6 8 rings 5 4 10 13 18 19 rings 6 13 18 21 23 24 25 rings 6 7 11 12 14 15 17 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 03604D3000000001 > 101.6017 > 35.62 > 10165383 225 17988931085037870715 10319926 262 18113896014299146538 105312 117 18273492381622461318 11135609 149 16556234281314277740 11552529 35 16227188087254723442 11595378 159 17313097536377019876 12107183 9 17027103429516457544 12236239 1 16443347593466358314 12390115 104 18336273336402275329 12403259 415 18343025479925408358 12596602 18 16225770739288569321 12633257 1 16298108687469496972 12892183 10 17749106664869497555 12969540 114 17847056679445918926 13257819 101 18342172254501779380 13402501 40 18411698777242243641 13911987 19 17775284967284761593 13965767 371 16229982745734699797 13994607 96 18187069651520339093 14251764 30 13469252268432134805 14341114 328 17168147814543740117 14739800 52 18114728378945332784 14747281 78 17484256162817460893 15183329 4 17274825736196393404 15209294 21 17313101938576041035 15238133 3 17822010922137919500 15880784 105 14201396114063317104 17870717 6 10735881681543921953 17980427 23 16877952628957616119 193927 3 11025793159424378674 200 152 14764354851178104434 20645477 56 18201155550517892106 21033648 144 17203037603985425536 21033648 29 18272080608961584632 21756936 100 18260537957441660642 21859007 373 18341604868712641816 23379529 103 11886512954964964445 23557571 272 18262816102753622343 23559900 14 17971202438686293615 24771293 8 18261959536700700229 2838139 119 18338504266574217396 341906 21 18113618962837803620 3729539 64 17844826784540970302 392239 28 16951430839300337313 4015057 19 16271640200189476506 508706 21 18341321292763291373 5104073 3 17968377827884596913 550186 7 18260555506451432055 5718773 13 8501786170115247361 57527585 21 18055611951278893741 59755656 520 17489874859675123999 7808743 9 18114179679872785933 9849439 229 17608642809461353213 9981440 41 17822295648220056403 > 493.68 14.12 2.37 1.73 12 0.27 -0.21 8.64 0.86 -2.86 -1.1 0.61 -0.33 2.01 > 1098.663 > 267.8 > 2 5 10 $$$$